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Y2Ho5Tm

Alexandria ALEX

Alex-ID: agm041706366 · Space group: Cm (#8)

Basic Information

Formula
Y2Ho5Tm
Alex-ID
agm041706366
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
252.85
ų
Cell a
6.6676
Å
Cell b
6.6676
Å
Cell c
8.3971
Å
α angle
55.83
°
β angle
124.17
°
γ angle
114.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Ho5Tm
Y
2.00 · 25.0%
Ho
5.00 · 62.5%
Tm
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0062
eV/atom
Formation energy
0.0024
eV/atom
Corrected total energy
-40.2711
eV
Raw total energy
-40.2711
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
13.9008
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C5_859_spg44

Decomposition

YHo8 Ho7Tm2 Y5Ho

Computed at

2025-03-09 09:08:56

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm041706366).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm041706366
data_agm041706366
_cell_length_a     6.66759
_cell_length_b     6.66759
_cell_length_c     8.39713
_cell_angle_alpha  55.83108
_cell_angle_beta   124.16892
_cell_angle_gamma  114.50532
_cell_volume       252.84941
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Y1 Y 0.26197 0.73803 0.80529 1.00000
  Y2 Y 0.68137 0.31863 0.13881 1.00000
  Ho1 Ho 0.26450 0.23657 0.30598 1.00000
  Ho2 Ho 0.76343 0.73550 0.30598 1.00000
  Ho3 Ho 0.18095 0.32085 0.63835 1.00000
  Ho4 Ho 0.67915 0.81905 0.63835 1.00000
  Ho5 Ho 0.76477 0.23523 0.80460 1.00000
  Tm1 Tm 0.17978 0.82022 0.13985 1.00000
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